Molecule

ID:15674

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H12N2O2.ClH/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16;/h3-7H,1-2H3,(H,15,16);1H
InChIKey
SCUIPYKNQVWNLT-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1ccc(cc1)C(=O)O.Cl
Isomeric Smiles
c1c(ccc(c1)C(=O)O)n1c(cc(n1)C)C.Cl
Calculated Properties
JChem
Acid pKa
4.613561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0982133
LogD (pH = 7.4)
-0.67652065
Log P
1.9107313
Molar Refractivity
61.4171
Polarizability
23.252348
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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